Uneven Distributions of Electrons and Holes in Polycyclic Systems Exposed to Electric Field
نویسندگان
1 Department of Chemistry, College of Sciences, Yasouj University, Yasouj, Iran
2 Department of Chemistry, College of Sciences, Yasouj University, Yasouj, Iran
doi
10.22036/pcr.2025.515150.2670چکیده
Polycyclic rhombus type conjugated systems from a small 4 hexagonal rings to 25 ring graphene flake are considered as candidate devices for electron transport, where electric field is applied along both diagonals to simulate potential difference. The electronic response to external electric field is analyzed via two types of deformation densities: the conventional electronic deformation originated from the electric field, and asymmetric deformation that reflects the way electrons and holes are distributed over the entire molecule. Conventional deformation density analysis shows even distribution of electrons and holes as mirror images. On the other hand, asymmetric analysis shows a wave-like texture for distribution of electrons and holes all over the molecule, however electrons tend to occupy apices and edges, while holes are localized in the central area.